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Anonymous committed 9b0051c

created skeleton for qchem and one example template

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Files changed (23)

jumbo-converters-compchem/ADDINGCONVERTER.txt

+This is probably the simplest way to add a new converter (e.g. QChem). Later we shuld add a codeGenerator
+
+1. copy the jumbo-converters-compchem-dummy directory tree to jumbo-converters-compchem-qchem as a separate
+      project (but ideally a sibling of jumbo-converters-compchem-dummy and child of jumbo-converters-compchem
+
+2. edit jumbo-converters-compchem/pom.xml to add         
+    <module>jumbo-converters-compchem-qchem</module> in <modules>...</modules>
+
+3. edit jumbo-converters-compchem-all/pom.xml to contain
+        <dependency>
+            <groupId>cml</groupId>
+            <artifactId>jumbo-converters-compchem-qchem</artifactId>
+            <version>${project.version}</version>
+        </dependency>
+
+... all other edits are now in jumbo-converters-compchem-qchem. Make sure not to corrupt other modules. If you
+use an IDE such as Eclipse it's probably a good idea to close everything except jumbo-converters-compchem-qchem.
+Essentially all strings "dummy, Dummy" are to be changed to "qchem, QChem". It might be dangerous to use a 
+global editor 
+
+4. Change all package names in jumbo-converters-compchem-qchem/src/main/java to jumbo-converters-compchem-qchem
+
+4a. Change all package names in jumbo-converters-compchem-qchem/src/test/java to jumbo-converters-compchem-qchem
+
+5. Change any "dummy" directory in the tree to "qchem"
+
+6. Change any Java file (DummyModule, DummyLog2XMLConverter, etc.) to QChemModule, etc. USE THE IDE to make sure 
+    references are changed
+    
+7. Change all imports with "dummy" to "qchem"
+
+8. Dummy has two brances (log and mol). You might need one or both or something else. We'll delete the mol branch.
+
+9. Make sure jumbo-converters-compchem-qchem/src/main/resources/META-INF/jumbo-converters contains the single line
+    org.xmlcml.cml.converters.compchem.qchem.QChemConverters
+    
+    This is used to alert the classLoader to the existence of QChem
+    
+Most of the rest will depend on the complexity of the converter.
+
+Resources:
+Dictionary:
+	jumbo-converters-compchem-qchem/src/main/resources/org/xmlcml/converters/qchem/log may often contain
+
+        ./qchemDict.xml
+    it may also contain
+        ./templates (for template parsing)
+        
+Testing:
+Generally there will be something like
+    jumbo-converters-compchem-qchem/src/test/resources/compchem/qchem/log with:
+        ./in
+        ./out
+        ./ref
+with test files (in this case *.log and transformed *.xml)
+
+There is also normally 
+    jumbo-converters-compchem-qchem/src/test/java/org/xmlcml/cml/converters/compchem/qchem/log
+        ./RegressionTest.java
+        (./TemplateTest.java) // for template parsers only
+        
+
+
+

jumbo-converters-compchem/jumbo-converters-compchem-all/pom.xml

         </dependency>
         <dependency>
             <groupId>cml</groupId>
+            <artifactId>jumbo-converters-compchem-qchem</artifactId>
+            <version>${project.version}</version>
+        </dependency>
+        <dependency>
+            <groupId>cml</groupId>
             <artifactId>jumbo-converters-compchem-qespresso</artifactId>
             <version>${project.version}</version>
         </dependency>

jumbo-converters-compchem/jumbo-converters-compchem-qchem/pom.xml

+<?xml version="1.0" encoding="UTF-8"?>
+<project xsi:schemaLocation="http://maven.apache.org/POM/4.0.0 http://maven.apache.org/xsd/maven-4.0.0.xsd" 
+xmlns="http://maven.apache.org/POM/4.0.0"
+         xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
+    <modelVersion>4.0.0</modelVersion>
+
+    <parent>
+        <groupId>cml</groupId>
+        <artifactId>jumbo-converters</artifactId>
+        <version>0.3-SNAPSHOT</version>
+        <relativePath>../../pom.xml</relativePath>
+    </parent>
+
+    <artifactId>jumbo-converters-compchem-qchem</artifactId>
+    <name>jumbo-converters-compchem-qchem</name>
+
+    <dependencies>
+        <dependency>
+            <groupId>${jumbo.groupId}</groupId>
+            <artifactId>jumbo</artifactId>
+        </dependency>
+        <dependency>
+            <groupId>cml</groupId>
+            <artifactId>jumbo-converters-core</artifactId>
+        </dependency>
+        <dependency>
+            <groupId>cml</groupId>
+            <artifactId>jumbo-converters-compchem-common</artifactId>
+        </dependency>
+
+        <dependency>
+            <groupId>junit</groupId>
+            <artifactId>junit</artifactId>
+            <scope>test</scope>
+        </dependency>
+        <dependency>
+            <groupId>cml</groupId>
+            <artifactId>jumbo-converters-testutils</artifactId>
+            <scope>test</scope>
+        </dependency>
+        <dependency>
+            <groupId>cml</groupId>
+            <artifactId>jumbo-converters-compchem-testutils</artifactId>
+            <scope>test</scope>
+        </dependency>
+    </dependencies>
+
+</project>
+
+

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/java/org/xmlcml/cml/converters/compchem/qchem/QchemModule.java

+package org.xmlcml.cml.converters.compchem.qchem;
+
+import java.util.ArrayList;
+
+import java.util.List;
+
+import org.xmlcml.cml.converters.Converter;
+import org.xmlcml.cml.converters.MimeType;
+import org.xmlcml.cml.converters.MimeType.ObjectType;
+import org.xmlcml.cml.converters.compchem.qchem.log.QChemLog2XMLConverter;
+import org.xmlcml.cml.converters.registry.AbstractConverterModule;
+
+/**
+ * @author pm286
+ */
+public class QchemModule extends AbstractConverterModule {
+
+	public static final MimeType LOG_TYPE = new MimeType("chemical/x-qchem-log", ObjectType.TEXT, "log");
+	public static final MimeType LOG_XML_TYPE = new MimeType("chemical/x-qchem-log-xml", ObjectType.XML, "log.xml");
+	private static final String PREFIX = "qchem";
+	
+    public QchemModule() {
+    	super();
+    }
+
+    public String getPrefix() {
+    	return PREFIX;
+    }
+
+	public List<Converter> getConverterList() {
+		converterList.add(new QChemLog2XMLConverter());
+		return converterList;
+	}
+
+	public List<MimeType> getMimeTypeList() {
+		if (mimeTypeList == null) {
+			mimeTypeList = new ArrayList<MimeType>();
+			mimeTypeList.add(LOG_TYPE);
+			mimeTypeList.add(LOG_XML_TYPE);
+		}
+		return mimeTypeList;
+	}
+	
+}

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/java/org/xmlcml/cml/converters/compchem/qchem/log/QChemLog2XMLConverter.java

+package org.xmlcml.cml.converters.compchem.qchem.log;
+
+import java.io.IOException;
+
+import nu.xom.Element;
+
+import org.xmlcml.cml.converters.MimeType;
+import org.xmlcml.cml.converters.compchem.CompchemText2XMLTemplateConverter;
+import org.xmlcml.cml.converters.compchem.qchem.QchemModule;
+
+public class QChemLog2XMLConverter extends CompchemText2XMLTemplateConverter {
+
+	public static final String QCHEM_LOG_TO_XML_CONVERTER = "QChem Log to XML Converter";
+
+	public QChemLog2XMLConverter() {
+		this(getDefaultTemplate("qchem", "log", TEMPLATE_XML_REL_TO_CLAZZ, QChemLog2XMLConverter.class));
+	}
+
+	public QChemLog2XMLConverter(Element templateElement) {
+		super(templateElement);
+	}
+
+	public static void main(String[] args) throws IOException {
+		CompchemText2XMLTemplateConverter converter = new QChemLog2XMLConverter();
+	}
+
+	public MimeType getInputType() {
+		return QchemModule.LOG_TYPE;
+	}
+
+	public MimeType getOutputType() {
+		return QchemModule.LOG_XML_TYPE;
+	}
+
+	public String getDescription() {
+		return QCHEM_LOG_TO_XML_CONVERTER;
+	}
+}

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/java/org/xmlcml/cml/converters/compchem/qchem/log/package-info.java

+/** 
+Converts QChem logfile to XML-CML
+*/
+package org.xmlcml.cml.converters.compchem.qchem.log;

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/java/org/xmlcml/cml/converters/compchem/qchem/package-info.java

+/** 
+Converters for QChem files to XML, CML
+Serves as a cloneable stub for other codes
+*/
+package org.xmlcml.cml.converters.compchem.qchem;

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/resources/META-INF/jumbo-converters

+org.xmlcml.cml.converters.compchem.qchem.QChemConverters

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/resources/log4j.properties

+log4j.rootLogger=DEBUG, A1
+log4j.appender.A1=org.apache.log4j.ConsoleAppender
+log4j.appender.A1.layout=org.apache.log4j.PatternLayout
+log4j.appender.A1.layout.ConversionPattern=%-4r [%t] %-5p %c %x - %m%n
+log4j.logger.uk.ac.cam=DEBUG
+
+log4j.logger.org.xmlcml.cml.converters.marker = INFO

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/resources/org/xmlcml/cml/converters/compchem/qchem/log/templates/isotope.xml

+<template repeat="*"  id="isotope" name="Isotope" 
+  pattern="\s*Isotopic Masses\s*$\s*\-+\s*"
+  endPattern="\s*Center\-of\-mass .*$\s*">
+  <comment class="example.input" id="isotope">
+                             Isotopic Masses
+                             ---------------
+
+                           OS   0     15.994915
+                           OP   1     15.994915
+                           OP   2     15.994915
+
+                       Total mass:    47.984745 amu
+                       Natural abundance:  99.282 %
+
+  </comment>
+  <record repeat="3"/>
+  <record repeat="*" id="atom">\s*{A,dummy:atom}\s*{I,compchem:ser}\s*{F,compchem:atmass}\s*</record>
+  <record/>
+  <record id="mass">\s*Total mass:\s*{F,dummy:totmass}\s+amu\s*</record>
+  <record id="abund">\s*Natural abundance:\s*{F,dummy:abund}\s*%\s*</record>
+  <record/>
+  
+  <comment class="example.output" id="isotope">
+<module cmlx:templateRef="isotope" xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx">
+  <list cmlx:templateRef="atom">
+    <list>
+      <scalar dataType="xsd:string" dictRef="dummy:atom">OS</scalar>
+      <scalar dataType="xsd:integer" dictRef="compchem:ser">0</scalar>
+      <scalar dataType="xsd:double" dictRef="compchem:atmass">15.994915</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="dummy:atom">OP</scalar>
+      <scalar dataType="xsd:integer" dictRef="compchem:ser">1</scalar>
+      <scalar dataType="xsd:double" dictRef="compchem:atmass">15.994915</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="dummy:atom">OP</scalar>
+      <scalar dataType="xsd:integer" dictRef="compchem:ser">2</scalar>
+      <scalar dataType="xsd:double" dictRef="compchem:atmass">15.994915</scalar>
+    </list>
+  </list>
+  <list cmlx:templateRef="mass">
+    <scalar dataType="xsd:double" dictRef="dummy:totmass">47.984745</scalar>
+  </list>
+  <list cmlx:templateRef="abund">
+    <scalar dataType="xsd:double" dictRef="dummy:abund">99.282</scalar>
+  </list>
+</module>
+  </comment>
+</template>

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/resources/org/xmlcml/cml/converters/compchem/qchem/log/templates/mulliken.xml

+<template repeat="*"  id="mulliken" name="Mulliken" 
+  pattern="\s*Ground\-State Mulliken Net Atomic Charges\s*$\s*"
+  endPattern="\s*Sum of atomic charges.*$\s*">
+  <comment class="example.input" id="mulliken">
+          Ground-State Mulliken Net Atomic Charges
+
+     Atom                 Charge (a.u.)
+  ----------------------------------------
+      1 C                    -0.347598
+      2 C                    -0.095507
+      3 C                    -0.095549
+      4 C                    -0.347564
+      5 S                     0.262408
+      6 H                     0.171882
+      7 H                     0.140029
+      8 H                     0.140015
+      9 H                     0.171885
+  ----------------------------------------
+  Sum of atomic charges =     0.000000
+
+  </comment>
+  <record repeat="4"/>
+  <record repeat="*" id="atom">\s*{I,compchem:ser}\s*{A,qchem:element}\s*{F,qchem:charge}\s*</record>
+  <record/>
+  <record id="mass">\s*Sum of atomic charges =\s*{F,qchem:sumcharge}\s*</record>
+  
+  <comment class="example.output" id="mulliken">
+<module xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
+	cmlx:templateRef="mulliken">
+	<list cmlx:templateRef="atom">
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">1</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">C</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">-0.347598</scalar>
+		</list>
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">2</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">C</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">-0.095507</scalar>
+		</list>
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">3</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">C</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">-0.095549</scalar>
+		</list>
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">4</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">C</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">-0.347564</scalar>
+		</list>
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">5</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">S</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">0.262408</scalar>
+		</list>
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">6</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">H</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">0.171882</scalar>
+		</list>
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">7</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">H</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">0.140029</scalar>
+		</list>
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">8</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">H</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">0.140015</scalar>
+		</list>
+		<list>
+			<scalar dataType="xsd:integer" dictRef="compchem:ser">9</scalar>
+			<scalar dataType="xsd:string" dictRef="qchem:element">H</scalar>
+			<scalar dataType="xsd:double" dictRef="qchem:charge">0.171885</scalar>
+		</list>
+	</list>
+	<list cmlx:templateRef="mass">
+		<scalar dataType="xsd:double" dictRef="qchem:sumcharge">0.0</scalar>
+	</list>
+</module>
+  </comment>
+</template>

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/resources/org/xmlcml/cml/converters/compchem/qchem/log/templates/topTemplate.xml

+<?xml version="1.0" encoding="UTF-8"?>
+<!--  this is the top template file for Dummy log files.
+It should generally be found in the directory structure
+  src/main/resources/org/xmlcml/cml/converters/compchem/dummy/log
+It uses include files from 
+  src/main/resources/org/xmlcml/cml/converters/compchem/dummy/log/templates
+  (though I am not quite sure why the subdirectories are not explcit here)
+  
+The ORDER of the subtemplates may be important. Templates are processed in the order 
+  in this files and the subtemplates. Some of the files are marked with comments
+ -->
+<template id='dummy.log' output="VERBOSE"
+  xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
+  xmlns:c="http://www.xml-cml.org/dictionary"
+  xmlns:d="http://www.xml-cml.org/dictionary/dummy">
+  <templateList id='main' xmlns:xi="http://www.w3.org/2001/XInclude">
+<!--        <xi:include href="isotope.xml"/> -->
+      <xi:include href="mulliken.xml"/> 
+  </templateList>
+  
+</template>

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/main/resources/org/xmlcml/cml/converters/compchem/qchem/qchemDict.xml

+<?xml version="1.0" encoding="UTF-8"?>
+<cml xmlns="http://www.xml-cml.org/schema">
+<!--  Dummy dictionary  -->
+  <dictionary 
+      xmlns:xsl="http://www.w3.org/1999/XSL/Transform"
+      xmlns:h="http://www.w3.org/1999/xhtml"
+      namespace="http://www.xml-cml.org/dictionary/compchem/dummy/"
+      xmlns:convention="http://www.xml-cml.org/convention/" 
+      convention="convention:dictionary"
+      dictionaryPrefix="dummy" 
+      title="Dummy dictionary" 
+      xmlns="http://www.xml-cml.org/schema"
+      xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
+      xmlns:unit="http://www.xml-cml.org/dictionary/unit/" 
+      xmlns:unitType="http://www.xml-cml.org/dictionary/unitType/"
+      xmlns:dc="http://purl.org/dc/elements/1.1/" 
+      xmlns:xsd="http://www.w3.org/2001/XMLSchema">
+      
+>
+  <entry id="title" term="title"  dataType="xsd:string">
+    <definition><h:p>an arbitrary title</h:p></definition>
+    <description><h:p>title is not used for reference, though could be used for lexical indexing (e.g. by Solr) TODO MOVE</h:p></description>
+  </entry>
+  <entry id="iter" term="serial number of iteration"  dataType="xsd:integer">
+    <definition><h:p>serial number of iteration</h:p></definition>
+    <description><h:p>serial number of iteration</h:p></description>
+  </entry>
+  
+</dictionary>
+</cml>

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/test/java/org/xmlcml/cml/converters/compchem/qchem/log/RegressionTest.java

+ package org.xmlcml.cml.converters.compchem.qchem.log;
+
+import org.junit.Test;
+
+import org.xmlcml.cml.converters.testutils.RegressionSuite;
+
+/**
+ *
+ * @author ojd20
+ */
+public class RegressionTest {
+
+    @Test
+    public void qchemLog2XML() {
+        RegressionSuite.run("compchem/qchem/log", "log", "xml",
+                          new QChemLog2XMLConverter());
+    }
+}

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/test/java/org/xmlcml/cml/converters/compchem/qchem/log/TemplateTest.java

+package org.xmlcml.cml.converters.compchem.qchem.log;
+
+import org.junit.Test;
+import org.xmlcml.cml.converters.testutils.TemplateTester;
+
+public class TemplateTest {
+	
+	private TemplateTester templateTester = new TemplateTester("qchem", "log", ".log", this.getClass());
+	
+	@Test
+	public void testCommentExamples() {
+		templateTester.runCommentExamples();
+	}
+	
+	@Test	public void testIsotopeComment()       {templateTester.runTemplateCommentExamples("isotope");}
+	
+	@Test	public void testQChemLogFile()         {templateTester.runTestOnFile("qchem");}
+	
+
+}

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/test/resources/compchem/qchem/input/thiophene-opt.qcin

+$rem
+   JOBTYPE Opt
+   EXCHANGE B3LYP
+   BASIS 6-31G(d)
+   GUI=2
+$end
+
+$comment
+   Q-Chem input generated by Avogadro.
+$end
+
+$molecule
+   0 1
+   C      1.126214    0.765886    0.000000
+   C      0.819345   -0.564955    0.000000
+   C     -0.598383   -0.795127    0.000000
+   C     -1.310706    0.370165    0.000000
+   S     -0.285330    1.757144    0.000000
+   H      2.130424    1.185837    0.000000
+   H      1.548377   -1.375303    0.000000
+   H     -1.033768   -1.794407    0.000000
+   H     -2.396173    0.450760    0.000000
+$end

jumbo-converters-compchem/jumbo-converters-compchem-qchem/src/test/resources/compchem/qchem/log/in/qchem.log

+You are running Q-Chem version: 4.0.0.1
+Parallel qchem running using /usr/bin/ssh
+MPIRUN in parallel.csh is /usr/local/qchem/bin/mpi/mpirun_qchem
+P4_RSHCOMMAND in parallel.csh is /usr/bin/ssh
+/usr/local/qchem/bin/mpi/mpirun_qchem -n 1 /usr/local/qchem/exe/qcprog.exe .thiophene-opt.qcin.23709.qcin.1 /tmp/qchem/qchem23709/
+Q-Chem machineFile is /usr/local/qchem/bin/mpi/machines 
+Process 0 of 1 is on localhost.localdomain - thread support 0
+initial socket setup ...start
+initial socket setup ...done 
+now start server 0 ... 
+                  Welcome to Q-Chem
+     A Quantum Leap Into The Future Of Chemistry
+
+ Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld,
+ S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko,
+ D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang,
+ G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin,
+ T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, 
+ V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson,
+ B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen,
+ A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani,
+ S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora,
+ R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang,
+ I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, 
+ Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, 
+ A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III,
+ W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman,
+ F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III,
+ J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon,
+
+ Additional authors for Version 3.1: 
+ Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana.
+
+ Additional authors for Version 3.2: 
+ R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, 
+ C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, 
+ C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, 
+ A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, 
+ A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. 
+
+ Additional authors for Version 4.0: 
+ A. Aspuru-Guzik, C. Chang, R. G. Edgar, E. Sundstrom, J. Parkhill, K. Lawler,
+ M. Gordon, M. Schmidt, N. Shenvi, D. Lambrecht, M. Goldey, R. Olivares-Amaya,
+ Y. Bernard, L. Vogt, M. Watson, J. Liu, S. Yeganeh, B. Kaduk, O. Vydrov, X. Xu, 
+ I. Kaliman, K. Khistyaev, N. Russ, I.Y. Zhang, W.A. Goddard III, F. Liu, R. King ,
+ A. Landau, M. Wormit, A. Dreuw, M. Diedenhofen, A. Klamt, A.W. Lange, D. Ghosh,
+ D. Kosenkov, T. Kus, A. Landau, D. Zuev, J. Deng, S.P. Mao, Y.C. Su, D. Small
+ 
+ Q-Chem, Version 4.0, Q-Chem, Inc., Pittsburgh, PA (2007).
+
+
+ Intel X86 Linux Version 4.0.0.1 
+
+ Q-chem begins on Mon Mar  4 17:34:24 2013  
+
+Host: londinium
+0
+ Parallel job on  1  processors
+Processing $rem in /usr/local/qchem/config/preferences.
+MEM_TOTAL    2000
+
+theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16
+Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB
+
+Finally everything over in PARseQInput
+
+--------------------------------------------------------------
+User input:
+--------------------------------------------------------------
+$rem
+   JOBTYPE Opt
+   EXCHANGE B3LYP
+   BASIS 6-31G(d)
+   GUI=2
+$end
+
+$comment
+   Q-Chem input generated by Avogadro.
+$end
+
+$molecule
+   0 1
+   C      1.126214    0.765886    0.000000
+   C      0.819345   -0.564955    0.000000
+   C     -0.598383   -0.795127    0.000000
+   C     -1.310706    0.370165    0.000000
+   S     -0.285330    1.757144    0.000000
+   H      2.130424    1.185837    0.000000
+   H      1.548377   -1.375303    0.000000
+   H     -1.033768   -1.794407    0.000000
+   H     -2.396173    0.450760    0.000000
+$end
+--------------------------------------------------------------
+ ----------------------------------------------------
+       Standard Nuclear Orientation (Angstroms)
+    I     Atom         X            Y            Z
+ ----------------------------------------------------
+    1      C      -0.005690    -1.234401     0.000000
+    2      C      -1.270105    -0.718105     0.000000
+    3      C      -1.269968     0.718186     0.000000
+    4      C      -0.005535     1.234439     0.000000
+    5      S       1.199080    -0.000069     0.000000
+    6      H       0.247803    -2.292956     0.000000
+    7      H      -2.186866    -1.307766     0.000000
+    8      H      -2.186505     1.308170     0.000000
+    9      H       0.248070     2.292938     0.000000
+ ----------------------------------------------------
+ Molecular Point Group                 Cs    NOp =  2
+ Largest Abelian Subgroup              Cs    NOp =  2
+ Nuclear Repulsion Energy =   202.0265375616 hartrees
+ There are       22 alpha and       22 beta electrons
+ Requested basis set is 6-31G(d)
+ There are 29 shells and 87 basis functions
+
+Total QAlloc Memory Limit   2000 MB
+Mega-Array Size        61 MB
+MEM_STATIC part        62 MB
+ A cutoff of  1.0D-11 yielded    423 shell pairs
+ There are      3951 function pairs
+ Smallest overlap matrix eigenvalue = 1.80E-03
+
+  Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
+
+ Standard Electronic Orientation quadrupole field applied
+ Nucleus-field energy     =     0.0000000046 hartrees
+ Guess from superposition of atomic densities
+ Warning:  Energy on first SCF cycle will be non-variational
+ A restricted hybrid HF-DFT SCF calculation will be
+ performed using Pulay DIIS extrapolation
+ Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
+ Correlation:  0.8100 LYP + 0.1900 VWN1RPA
+ Using SG-1 standard quadrature grid
+ SCF converges when DIIS error is below 1.0E-08
+ ---------------------------------------
+  Cycle       Energy         DIIS Error
+ ---------------------------------------
+    1    -554.0777038465      8.40E-02
+    2    -552.8966668344      1.00E-02
+    3    -552.7743289713      1.44E-02
+    4    -552.9965223001      2.15E-03
+    5    -553.0009350817      9.45E-04
+    6    -553.0017661757      2.27E-04
+    7    -553.0018147718      9.28E-05
+    8    -553.0018234450      2.64E-05
+    9    -553.0018241464      3.16E-06
+   10    -553.0018241585      5.91E-07
+   11    -553.0018241586      2.01E-07
+   12    -553.0018241583      7.95E-08
+   13    -553.0018241584      6.74E-09 Convergence criterion met
+ ---------------------------------------
+ SCF time:  CPU 17.66 s  wall 19.25 s
+ SCF   energy in the final basis set = -553.0018241584
+ Total energy in the final basis set = -553.0018241584
+ Analysis of SCF Wavefunction
+ 
+ --------------------------------------------------------------
+             Orbital Energies (a.u.) and Symmetries
+ --------------------------------------------------------------
+ 
+ Alpha MOs, Restricted
+ -- Occupied --                  
+-88.907 -10.211 -10.211 -10.191 -10.190  -7.969  -5.932  -5.929
+  1 A'    2 A'    3 A'    4 A'    5 A'    6 A'    7 A'    8 A'                 
+ -5.926  -0.875  -0.730  -0.719  -0.561  -0.547  -0.511  -0.410
+  1 A"    9 A'   10 A'   11 A'   12 A'   13 A'   14 A'   15 A'                 
+ -0.389  -0.382  -0.375  -0.343  -0.248  -0.233
+ 16 A'   17 A'    2 A"   18 A'    3 A"    4 A"                                 
+ -- Virtual --                   
+ -0.006   0.036   0.071   0.099   0.106   0.152   0.177   0.178
+  5 A"   19 A'    6 A"   20 A'   21 A'   22 A'   23 A'   24 A'                 
+  0.248   0.293   0.306   0.370   0.397   0.416   0.453   0.479
+ 25 A'   26 A'   27 A'    7 A"   28 A'   29 A'   30 A'   31 A'                 
+  0.540   0.551   0.578   0.594   0.620   0.647   0.653   0.789
+ 32 A'    8 A"    9 A"   33 A'   34 A'   10 A"   11 A"   35 A'                 
+  0.790   0.802   0.806   0.829   0.852   0.855   0.905   0.921
+ 12 A"   36 A'   13 A"   37 A'   38 A'   39 A'   40 A'   41 A'                 
+  0.990   1.016   1.054   1.085   1.128   1.168   1.320   1.368
+ 42 A'   43 A'   44 A'   45 A'   46 A'   47 A'   48 A'   14 A"                 
+  1.426   1.452   1.503   1.731   1.812   1.855   1.882   1.952
+ 15 A"   49 A'   16 A"   17 A"   50 A'   18 A"   51 A'   52 A'                 
+  2.015   2.183   2.230   2.255   2.259   2.264   2.458   2.480
+ 53 A'   54 A'   55 A'   56 A'   19 A"   20 A"   21 A"   57 A'                 
+  2.593   2.644   2.875   2.975   3.942   4.105   4.110   4.312
+ 58 A'   59 A'   60 A'   61 A'   62 A'   63 A'   64 A'   65 A'                 
+  4.435
+ 66 A'                                                                         
+ 
+ Beta MOs, Restricted
+ -- Occupied --                  
+-88.907 -10.211 -10.211 -10.191 -10.190  -7.969  -5.932  -5.929
+  1 A'    2 A'    3 A'    4 A'    5 A'    6 A'    7 A'    8 A'                 
+ -5.926  -0.875  -0.730  -0.719  -0.561  -0.547  -0.511  -0.410
+  1 A"    9 A'   10 A'   11 A'   12 A'   13 A'   14 A'   15 A'                 
+ -0.389  -0.382  -0.375  -0.343  -0.248  -0.233
+ 16 A'   17 A'    2 A"   18 A'    3 A"    4 A"                                 
+ -- Virtual --                   
+ -0.006   0.036   0.071   0.099   0.106   0.152   0.177   0.178
+  5 A"   19 A'    6 A"   20 A'   21 A'   22 A'   23 A'   24 A'                 
+  0.248   0.293   0.306   0.370   0.397   0.416   0.453   0.479
+ 25 A'   26 A'   27 A'    7 A"   28 A'   29 A'   30 A'   31 A'                 
+  0.540   0.551   0.578   0.594   0.620   0.647   0.653   0.789
+ 32 A'    8 A"    9 A"   33 A'   34 A'   10 A"   11 A"   35 A'                 
+  0.790   0.802   0.806   0.829   0.852   0.855   0.905   0.921
+ 12 A"   36 A'   13 A"   37 A'   38 A'   39 A'   40 A'   41 A'                 
+  0.990   1.016   1.054   1.085   1.128   1.168   1.320   1.368
+ 42 A'   43 A'   44 A'   45 A'   46 A'   47 A'   48 A'   14 A"                 
+  1.426   1.452   1.503   1.731   1.812   1.855   1.882   1.952
+ 15 A"   49 A'   16 A"   17 A"   50 A'   18 A"   51 A'   52 A'                 
+  2.015   2.183   2.230   2.255   2.259   2.264   2.458   2.480
+ 53 A'   54 A'   55 A'   56 A'   19 A"   20 A"   21 A"   57 A'                 
+  2.593   2.644   2.875   2.975   3.942   4.105   4.110   4.312
+ 58 A'   59 A'   60 A'   61 A'   62 A'   63 A'   64 A'   65 A'                 
+  4.435
+ 66 A'                                                                         
+ --------------------------------------------------------------
+ 
+          Ground-State Mulliken Net Atomic Charges
+
+     Atom                 Charge (a.u.)
+  ----------------------------------------
+      1 C                    -0.347598
+      2 C                    -0.095507
+      3 C                    -0.095549
+      4 C                    -0.347564
+      5 S                     0.262408
+      6 H                     0.171882
+      7 H                     0.140029
+      8 H                     0.140015
+      9 H                     0.171885
+  ----------------------------------------
+  Sum of atomic charges =     0.000000
+
+ -----------------------------------------------------------------
+                    Cartesian Multipole Moments
+ -----------------------------------------------------------------
+    Charge (ESU x 10^10)
+                 0.0000
+    Dipole Moment (Debye)
+         X      -0.6299      Y       0.0001      Z       0.0000
+       Tot       0.6299
+    Quadrupole Moments (Debye-Ang)
+        XX     -34.2746     XY       0.0005     YY     -31.0931
+        XZ       0.0000     YZ       0.0000     ZZ     -39.4374
+    Octapole Moments (Debye-Ang^2)
+       XXX      -5.8836    XXY       0.0000    XYY       1.7619
+       YYY       0.0012    XXZ       0.0000    XYZ       0.0000
+       YYZ       0.0000    XZZ       1.5427    YZZ       0.0000
+       ZZZ       0.0000
+    Hexadecapole Moments (Debye-Ang^3)
+      XXXX    -273.7541   XXXY       0.0042   XXYY     -76.8234
+      XYYY      -0.0003   YYYY    -192.4428   XXXZ       0.0000
+      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
+      XXZZ     -59.6666   XYZZ       0.0000   YYZZ     -48.7609
+      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -44.7391
+ -----------------------------------------------------------------
+ Calculating analytic gradient of the SCF energy
+ Gradient of Coulomb and Exchange Energy
+            1           2           3           4           5           6
+    1  -2.4857038  11.8010507  11.8002272  -2.4868385 -24.0184283  -0.9382983
+    2  12.2816300   5.9219820  -5.9203262 -12.2829093   0.0012599   4.5904911
+    3  -0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000
+            7           8           9
+    1   3.6340692   3.6328854  -0.9389637
+    2   2.2577341  -2.2594324  -4.5904293
+    3  -0.0000000   0.0000000   0.0000000
+ Gradient of SCF Energy
+            1           2           3           4           5           6
+    1   0.0061827   0.0043852   0.0043898   0.0061767  -0.0054722  -0.0031480
+    2   0.0135667  -0.0079011   0.0078460  -0.0135086  -0.0000015  -0.0053169
+    3  -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000000
+            7           8           9
+    1  -0.0046960  -0.0046709  -0.0031473
+    2   0.0002740  -0.0002583   0.0052998
+    3   0.0000000   0.0000000   0.0000000
+ Max gradient component =       1.357E-02
+ RMS gradient           =       5.290E-03
+ Gradient time:  CPU 4.17 s  wall 10.12 s
+ Geometry Optimization Parameters
+   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
+        9      56       0       0       0       0       0       0
+
+
+** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
+   Searching for a Minimum
+
+   Optimization Cycle:   1
+
+                       Coordinates (Angstroms)
+     ATOM              X           Y           Z
+      1  C        -0.005690   -1.234401    0.000000
+      2  C        -1.270105   -0.718105    0.000000
+      3  C        -1.269968    0.718186    0.000000
+      4  C        -0.005535    1.234439    0.000000
+      5  S         1.199080   -0.000069    0.000000
+      6  H         0.247803   -2.292956    0.000000
+      7  H        -2.186866   -1.307766    0.000000
+      8  H        -2.186505    1.308170    0.000000
+      9  H         0.248070    2.292938    0.000000
+   Point Group: cs    Number of degrees of freedom:    15
+
+
+   Energy is   -553.001824158
+
+
+ Attempting to Generate Delocalized Internal Coordinates
+
+ 15 Hessian modes will be used to form the next step
+  Hessian Eigenvalues:
+     0.160000    0.160000    0.160000    0.160000    0.220000    0.226476
+     0.319610    0.322774    0.348099    0.348115    0.349885    0.349918
+     0.390575    0.479083    0.513216
+
+ Minimum Search - Taking Simple RFO Step
+ Searching for Lamda that Minimizes Along All modes
+ Value Taken    Lamda =  -0.00110919
+ Step Taken.  Stepsize is  0.075090
+
+                             Maximum     Tolerance    Cnvgd?
+         Gradient           0.010027      0.000300      NO
+         Displacement       0.047161      0.001200      NO
+         Energy change     *********      0.000001      NO
+
+
+ New Cartesian Coordinates Obtained by Inverse Iteration
+
+ Displacement from previous Coordinates is:  0.066382
+ ----------------------------------------------------
+       Standard Nuclear Orientation (Angstroms)
+    I     Atom         X            Y            Z
+ ----------------------------------------------------
+    1      C      -0.015204    -1.242488     0.000000
+    2      C      -1.277534    -0.716528     0.000000
+    3      C      -1.277434     0.716702     0.000000
+    4      C      -0.015038     1.242497     0.000000
+    5      S       1.190474    -0.000093     0.000000
+    6      H       0.263293    -2.287818     0.000000
+    7      H      -2.181051    -1.315931     0.000000
+    8      H      -2.180823     1.316309     0.000000
+    9      H       0.263603     2.287787     0.000000
+ ----------------------------------------------------
+ Molecular Point Group                 Cs    NOp =  2
+ Largest Abelian Subgroup              Cs    NOp =  2
+ Nuclear Repulsion Energy =   201.8559324649 hartrees
+ There are       22 alpha and       22 beta electrons
+ Applying Cartesian multipole field
+    Component          Value
+    ---------          -----
+     (2,0,0)        1.00000E-11
+     (0,2,0)        2.00000E-11
+     (0,0,2)       -3.00000E-10
+ Nucleus-field energy     =     0.0000000046 hartrees
+ Requested basis set is 6-31G(d)
+ There are 29 shells and 87 basis functions
+ A cutoff of  1.0D-11 yielded    423 shell pairs
+ There are      3951 function pairs
+ Smallest overlap matrix eigenvalue = 1.76E-03
+ Guess MOs from SCF MO coefficient file
+Reading MOs from coefficient file
+Reading MOs from coefficient file
+ A restricted hybrid HF-DFT SCF calculation will be
+ performed using Pulay DIIS extrapolation
+ Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
+ Correlation:  0.8100 LYP + 0.1900 VWN1RPA
+ Using SG-1 standard quadrature grid
+ SCF converges when DIIS error is below 1.0E-08
+Geometry optimization detected.  Setting ReadMinima to 0
+Setting SaveMinima to 0
+ ---------------------------------------
+  Cycle       Energy         DIIS Error
+ ---------------------------------------
+    1    -553.0049265525      6.91E-04
+    2    -553.0023770050      3.33E-04
+    3    -553.0023348965      3.94E-04
+    4    -553.0025097666      6.40E-05
+    5    -553.0025136273      1.05E-05
+    6    -553.0025137097      4.16E-06
+    7    -553.0025137280      8.13E-07
+    8    -553.0025137288      9.44E-08
+    9    -553.0025137287      1.94E-08
+   10    -553.0025137286      1.62E-08
+   11    -553.0025137284      2.74E-09 Convergence criterion met
+ ---------------------------------------
+ SCF time:  CPU 13.47 s  wall 13.22 s
+ SCF   energy in the final basis set = -553.0025137284
+ Total energy in the final basis set = -553.0025137284
+ Analysis of SCF Wavefunction
+ 
+ --------------------------------------------------------------
+             Orbital Energies (a.u.) and Symmetries
+ --------------------------------------------------------------
+ 
+ Alpha MOs, Restricted
+ -- Occupied --                  
+-88.906 -10.211 -10.211 -10.191 -10.191  -7.967  -5.931  -5.927
+  1 A'    2 A'    3 A'    4 A'    5 A'    6 A'    7 A'    8 A'                 
+ -5.924  -0.874  -0.729  -0.720  -0.562  -0.549  -0.511  -0.412
+  1 A"    9 A'   10 A'   11 A'   12 A'   13 A'   14 A'   15 A'                 
+ -0.388  -0.386  -0.374  -0.341  -0.248  -0.233
+ 16 A'   17 A'    2 A"   18 A'    3 A"    4 A"                                 
+ -- Virtual --                   
+ -0.007   0.037   0.071   0.101   0.106   0.153   0.176   0.178
+  5 A"   19 A'    6 A"   20 A'   21 A'   22 A'   23 A'   24 A'                 
+  0.248   0.297   0.307   0.371   0.394   0.418   0.450   0.480
+ 25 A'   26 A'   27 A'    7 A"   28 A'   29 A'   30 A'   31 A'                 
+  0.535   0.551   0.578   0.593   0.618   0.646   0.653   0.791
+ 32 A'    8 A"    9 A"   33 A'   34 A'   10 A"   11 A"   12 A"                 
+  0.792   0.803   0.807   0.833   0.853   0.857   0.912   0.922
+ 35 A'   36 A'   13 A"   37 A'   38 A'   39 A'   40 A'   41 A'                 
+  0.989   1.013   1.056   1.085   1.120   1.163   1.321   1.365
+ 42 A'   43 A'   44 A'   45 A'   46 A'   47 A'   48 A'   14 A"                 
+  1.426   1.463   1.501   1.731   1.817   1.852   1.881   1.950
+ 15 A"   49 A'   16 A"   17 A"   50 A'   18 A"   51 A'   52 A'                 
+  2.016   2.181   2.224   2.251   2.256   2.262   2.459   2.478
+ 53 A'   54 A'   55 A'   56 A'   19 A"   20 A"   21 A"   57 A'                 
+  2.599   2.643   2.876   2.985   3.941   4.105   4.110   4.310
+ 58 A'   59 A'   60 A'   61 A'   62 A'   63 A'   64 A'   65 A'                 
+  4.436
+ 66 A'                                                                         
+ 
+ Beta MOs, Restricted
+ -- Occupied --                  
+-88.906 -10.211 -10.211 -10.191 -10.191  -7.967  -5.931  -5.927
+  1 A'    2 A'    3 A'    4 A'    5 A'    6 A'    7 A'    8 A'                 
+ -5.924  -0.874  -0.729  -0.720  -0.562  -0.549  -0.511  -0.412
+  1 A"    9 A'   10 A'   11 A'   12 A'   13 A'   14 A'   15 A'                 
+ -0.388  -0.386  -0.374  -0.341  -0.248  -0.233
+ 16 A'   17 A'    2 A"   18 A'    3 A"    4 A"                                 
+ -- Virtual --                   
+ -0.007   0.037   0.071   0.101   0.106   0.153   0.176   0.178
+  5 A"   19 A'    6 A"   20 A'   21 A'   22 A'   23 A'   24 A'                 
+  0.248   0.297   0.307   0.371   0.394   0.418   0.450   0.480
+ 25 A'   26 A'   27 A'    7 A"   28 A'   29 A'   30 A'   31 A'                 
+  0.535   0.551   0.578   0.593   0.618   0.646   0.653   0.791
+ 32 A'    8 A"    9 A"   33 A'   34 A'   10 A"   11 A"   12 A"                 
+  0.792   0.803   0.807   0.833   0.853   0.857   0.912   0.922
+ 35 A'   36 A'   13 A"   37 A'   38 A'   39 A'   40 A'   41 A'                 
+  0.989   1.013   1.056   1.085   1.120   1.163   1.321   1.365
+ 42 A'   43 A'   44 A'   45 A'   46 A'   47 A'   48 A'   14 A"                 
+  1.426   1.463   1.501   1.731   1.817   1.852   1.881   1.950
+ 15 A"   49 A'   16 A"   17 A"   50 A'   18 A"   51 A'   52 A'                 
+  2.016   2.181   2.224   2.251   2.256   2.262   2.459   2.478
+ 53 A'   54 A'   55 A'   56 A'   19 A"   20 A"   21 A"   57 A'                 
+  2.599   2.643   2.876   2.985   3.941   4.105   4.110   4.310
+ 58 A'   59 A'   60 A'   61 A'   62 A'   63 A'   64 A'   65 A'                 
+  4.436
+ 66 A'                                                                         
+ --------------------------------------------------------------
+ 
+          Ground-State Mulliken Net Atomic Charges
+
+     Atom                 Charge (a.u.)
+  ----------------------------------------
+      1 C                    -0.346219
+      2 C                    -0.096164
+      3 C                    -0.096167
+      4 C                    -0.346214
+      5 S                     0.256985
+      6 H                     0.173481
+      7 H                     0.140409
+      8 H                     0.140409
+      9 H                     0.173479
+  ----------------------------------------
+  Sum of atomic charges =     0.000000
+
+ -----------------------------------------------------------------
+                    Cartesian Multipole Moments
+ -----------------------------------------------------------------
+    Charge (ESU x 10^10)
+                 0.0000
+    Dipole Moment (Debye)
+         X      -0.6339      Y       0.0001      Z       0.0000
+       Tot       0.6339
+    Quadrupole Moments (Debye-Ang)
+        XX     -34.3625     XY       0.0002     YY     -30.9717
+        XZ       0.0000     YZ       0.0000     ZZ     -39.4452
+    Octapole Moments (Debye-Ang^2)
+       XXX      -5.1345    XXY       0.0008    XYY       2.1058
+       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
+       YYZ       0.0000    XZZ       1.7610    YZZ      -0.0001
+       ZZZ       0.0000
+    Hexadecapole Moments (Debye-Ang^3)
+      XXXX    -274.0136   XXXY       0.0042   XXYY     -76.5704
+      XYYY       0.0025   YYYY    -192.8935   XXXZ       0.0000
+      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
+      XXZZ     -59.5888   XYZZ       0.0010   YYZZ     -48.8651
+      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -44.7899
+ -----------------------------------------------------------------
+ Calculating analytic gradient of the SCF energy
+ Gradient of Coulomb and Exchange Energy
+            1           2           3           4           5           6
+    1  -2.2769135  11.7434160  11.7429898  -2.2786425 -23.8324942  -1.1232237
+    2  12.4702683   5.7338515  -5.7348480 -12.4700329   0.0015771   4.5546623
+    3   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000000
+            7           8           9
+    1   3.5746666   3.5740257  -1.1238241
+    2   2.3508081  -2.3517663  -4.5545201
+    3   0.0000000   0.0000000  -0.0000000
+ Gradient of SCF Energy
+            1           2           3           4           5           6
+    1   0.0033728   0.0000154   0.0000120   0.0033625  -0.0034459  -0.0014902
+    2   0.0019355  -0.0039935   0.0039809  -0.0019247  -0.0000074  -0.0004509
+    3  -0.0000000   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000
+            7           8           9
+    1  -0.0001684  -0.0001669  -0.0014914
+    2   0.0007888  -0.0007785   0.0004498
+    3  -0.0000000  -0.0000000   0.0000000
+ Max gradient component =       3.993E-03
+ RMS gradient           =       1.721E-03
+ Gradient time:  CPU 4.23 s  wall 4.22 s
+ Geometry Optimization Parameters
+   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
+        9      56       0       0       0       0       0       0
+
+ Cartesian Hessian Update
+ Hessian Updated using BFGS Update
+
+
+** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
+   Searching for a Minimum
+
+   Optimization Cycle:   2
+
+                       Coordinates (Angstroms)
+     ATOM              X           Y           Z
+      1  C        -0.015204   -1.242488    0.000000
+      2  C        -1.277534   -0.716528    0.000000
+      3  C        -1.277434    0.716702    0.000000
+      4  C        -0.015038    1.242497    0.000000
+      5  S         1.190474   -0.000093    0.000000
+      6  H         0.263293   -2.287818    0.000000
+      7  H        -2.181051   -1.315931    0.000000
+      8  H        -2.180823    1.316309    0.000000
+      9  H         0.263603    2.287787    0.000000
+   Point Group: cs    Number of degrees of freedom:    15
+
+
+   Energy is   -553.002513728
+
+ Hessian Updated using BFGS Update
+
+ 13 Hessian modes will be used to form the next step
+  Hessian Eigenvalues:
+     0.113203    0.160400    0.220000    0.236288    0.306331    0.319611
+     0.348107    0.348861    0.349902    0.367772    0.401890    0.479083
+     0.513037
+
+ Minimum Search - Taking Simple RFO Step
+ Searching for Lamda that Minimizes Along All modes
+ Value Taken    Lamda =  -0.00016556
+ Step Taken.  Stepsize is  0.036386
+
+                             Maximum     Tolerance    Cnvgd?
+         Gradient           0.003427      0.000300      NO
+         Displacement       0.022125      0.001200      NO
+         Energy change     -0.000690      0.000001      NO
+
+
+ New Cartesian Coordinates Obtained by Inverse Iteration
+
+ Displacement from previous Coordinates is:  0.033333
+ ----------------------------------------------------
+       Standard Nuclear Orientation (Angstroms)
+    I     Atom         X            Y            Z
+ ----------------------------------------------------
+    1      C      -0.019890    -1.242635     0.000000
+    2      C      -1.281719    -0.714419     0.000000
+    3      C      -1.281613     0.714621     0.000000
+    4      C      -0.019703     1.242651     0.000000
+    5      S       1.191136    -0.000086     0.000000
+    6      H       0.272114    -2.283682     0.000000
+    7      H      -2.181348    -1.319986     0.000000
+    8      H      -2.181153     1.320318     0.000000
+    9      H       0.272462     2.283655     0.000000
+ ----------------------------------------------------
+ Molecular Point Group                 Cs    NOp =  2
+ Largest Abelian Subgroup              Cs    NOp =  2
+ Nuclear Repulsion Energy =   201.7200762794 hartrees
+ There are       22 alpha and       22 beta electrons
+ Applying Cartesian multipole field
+    Component          Value
+    ---------          -----
+     (2,0,0)        1.00000E-11
+     (0,2,0)        2.00000E-11
+     (0,0,2)       -3.00000E-10
+ Nucleus-field energy     =     0.0000000046 hartrees
+ Requested basis set is 6-31G(d)
+ There are 29 shells and 87 basis functions
+ A cutoff of  1.0D-11 yielded    423 shell pairs
+ There are      3951 function pairs
+ Smallest overlap matrix eigenvalue = 1.72E-03
+ Guess MOs from SCF MO coefficient file
+Reading MOs from coefficient file
+Reading MOs from coefficient file
+ A restricted hybrid HF-DFT SCF calculation will be
+ performed using Pulay DIIS extrapolation
+ Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
+ Correlation:  0.8100 LYP + 0.1900 VWN1RPA
+ Using SG-1 standard quadrature grid
+ SCF converges when DIIS error is below 1.0E-08
+Geometry optimization detected.  Setting ReadMinima to 0
+Setting SaveMinima to 0
+ ---------------------------------------
+  Cycle       Energy         DIIS Error
+ ---------------------------------------
+    1    -553.0020532580      3.68E-04
+    2    -553.0025480541      2.01E-04
+    3    -553.0025320326      2.39E-04
+    4    -553.0025945870      1.45E-05
+    5    -553.0025947745      4.56E-06
+    6    -553.0025947927      1.31E-06
+    7    -553.0025947947      5.08E-07
+    8    -553.0025947941      5.53E-08
+    9    -553.0025947944      1.36E-08
+   10    -553.0025947943      1.17E-08
+   11    -553.0025947938      1.12E-09 Convergence criterion met
+ ---------------------------------------
+ SCF time:  CPU 13.63 s  wall 13.37 s
+ SCF   energy in the final basis set = -553.0025947938
+ Total energy in the final basis set = -553.0025947938
+ Analysis of SCF Wavefunction
+ 
+ --------------------------------------------------------------
+             Orbital Energies (a.u.) and Symmetries
+ --------------------------------------------------------------
+ 
+ Alpha MOs, Restricted
+ -- Occupied --                  
+-88.905 -10.211 -10.211 -10.191 -10.191  -7.967  -5.931  -5.927
+  1 A'    2 A'    3 A'    4 A'    5 A'    6 A'    7 A'    8 A'                 
+ -5.924  -0.873  -0.730  -0.720  -0.562  -0.550  -0.511  -0.412
+  1 A"    9 A'   10 A'   11 A'   12 A'   13 A'   14 A'   15 A'                 
+ -0.390  -0.384  -0.373  -0.341  -0.248  -0.233
+ 16 A'   17 A'    2 A"   18 A'    3 A"    4 A"                                 
+ -- Virtual --                   
+ -0.008   0.036   0.071   0.102   0.107   0.153   0.175   0.178
+  5 A"   19 A'    6 A"   20 A'   21 A'   22 A'   23 A'   24 A'                 
+  0.248   0.300   0.308   0.371   0.393   0.419   0.449   0.479
+ 25 A'   26 A'   27 A'    7 A"   28 A'   29 A'   30 A'   31 A'                 
+  0.534   0.551   0.577   0.593   0.617   0.646   0.653   0.792
+ 32 A'    8 A"    9 A"   33 A'   34 A'   10 A"   11 A"   12 A"                 
+  0.793   0.804   0.808   0.834   0.852   0.857   0.913   0.923
+ 35 A'   36 A'   13 A"   37 A'   38 A'   39 A'   40 A'   41 A'                 
+  0.988   1.010   1.055   1.086   1.118   1.163   1.320   1.364
+ 42 A'   43 A'   44 A'   45 A'   46 A'   47 A'   48 A'   14 A"                 
+  1.425   1.468   1.501   1.730   1.816   1.851   1.883   1.950
+ 15 A"   49 A'   16 A"   17 A"   50 A'   18 A"   51 A'   52 A'                 
+  2.016   2.179   2.222   2.250   2.254   2.264   2.461   2.475
+ 53 A'   54 A'   55 A'   56 A'   19 A"   20 A"   21 A"   57 A'                 
+  2.602   2.644   2.878   2.991   3.940   4.104   4.111   4.310
+ 58 A'   59 A'   60 A'   61 A'   62 A'   63 A'   64 A'   65 A'                 
+  4.436
+ 66 A'                                                                         
+ 
+ Beta MOs, Restricted
+ -- Occupied --                  
+-88.905 -10.211 -10.211 -10.191 -10.191  -7.967  -5.931  -5.927
+  1 A'    2 A'    3 A'    4 A'    5 A'    6 A'    7 A'    8 A'                 
+ -5.924  -0.873  -0.730  -0.720  -0.562  -0.550  -0.511  -0.412
+  1 A"    9 A'   10 A'   11 A'   12 A'   13 A'   14 A'   15 A'                 
+ -0.390  -0.384  -0.373  -0.341  -0.248  -0.233
+ 16 A'   17 A'    2 A"   18 A'    3 A"    4 A"                                 
+ -- Virtual --                   
+ -0.008   0.036   0.071   0.102   0.107   0.153   0.175   0.178
+  5 A"   19 A'    6 A"   20 A'   21 A'   22 A'   23 A'   24 A'                 
+  0.248   0.300   0.308   0.371   0.393   0.419   0.449   0.479
+ 25 A'   26 A'   27 A'    7 A"   28 A'   29 A'   30 A'   31 A'                 
+  0.534   0.551   0.577   0.593   0.617   0.646   0.653   0.792
+ 32 A'    8 A"    9 A"   33 A'   34 A'   10 A"   11 A"   12 A"                 
+  0.793   0.804   0.808   0.834   0.852   0.857   0.913   0.923
+ 35 A'   36 A'   13 A"   37 A'   38 A'   39 A'   40 A'   41 A'                 
+  0.988   1.010   1.055   1.086   1.118   1.163   1.320   1.364
+ 42 A'   43 A'   44 A'   45 A'   46 A'   47 A'   48 A'   14 A"                 
+  1.425   1.468   1.501   1.730   1.816   1.851   1.883   1.950
+ 15 A"   49 A'   16 A"   17 A"   50 A'   18 A"   51 A'   52 A'                 
+  2.016   2.179   2.222   2.250   2.254   2.264   2.461   2.475
+ 53 A'   54 A'   55 A'   56 A'   19 A"   20 A"   21 A"   57 A'                 
+  2.602   2.644   2.878   2.991   3.940   4.104   4.111   4.310
+ 58 A'   59 A'   60 A'   61 A'   62 A'   63 A'   64 A'   65 A'                 
+  4.436
+ 66 A'                                                                         
+ --------------------------------------------------------------
+ 
+          Ground-State Mulliken Net Atomic Charges
+
+     Atom                 Charge (a.u.)
+  ----------------------------------------
+      1 C                    -0.346099
+      2 C                    -0.095593
+      3 C                    -0.095592
+      4 C                    -0.346101
+      5 S                     0.254834
+      6 H                     0.173537
+      7 H                     0.140738
+      8 H                     0.140738
+      9 H                     0.173537
+  ----------------------------------------
+  Sum of atomic charges =     0.000000
+
+ -----------------------------------------------------------------
+                    Cartesian Multipole Moments
+ -----------------------------------------------------------------
+    Charge (ESU x 10^10)
+                 0.0000
+    Dipole Moment (Debye)
+         X      -0.6290      Y       0.0000      Z       0.0000
+       Tot       0.6290
+    Quadrupole Moments (Debye-Ang)
+        XX     -34.3478     XY       0.0003     YY     -30.9814
+        XZ       0.0000     YZ       0.0000     ZZ     -39.4557
+    Octapole Moments (Debye-Ang^2)
+       XXX      -4.8952    XXY       0.0005    XYY       2.2246
+       YYY      -0.0010    XXZ       0.0000    XYZ       0.0000
+       YYZ       0.0000    XZZ       1.8199    YZZ      -0.0003
+       ZZZ       0.0000
+    Hexadecapole Moments (Debye-Ang^3)
+      XXXX    -274.8772   XXXY       0.0034   XXYY     -76.4917
+      XYYY       0.0029   YYYY    -193.0100   XXXZ       0.0000
+      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
+      XXZZ     -59.7406   XYZZ       0.0008   YYZZ     -48.8302
+      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -44.8200
+ -----------------------------------------------------------------
+ Calculating analytic gradient of the SCF energy
+ Gradient of Coulomb and Exchange Energy
+            1           2           3           4           5           6
+    1  -2.1464114  11.7459733  11.7450574  -2.1482746 -23.8517291  -1.2201418
+    2  12.4547227   5.6839914  -5.6857633 -12.4544185   0.0017807   4.5252564
+    3   0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000  -0.0000000
+            7           8           9
+    1   3.5483573   3.5480174  -1.2208485
+    2   2.3896426  -2.3901437  -4.5250683
+    3   0.0000000   0.0000000   0.0000000
+ Gradient of SCF Energy
+            1           2           3           4           5           6
+    1   0.0005657  -0.0006582  -0.0006598   0.0005663   0.0000296  -0.0000886
+    2   0.0001200   0.0003549  -0.0003553  -0.0001195  -0.0000009   0.0003204
+    3  -0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
+            7           8           9
+    1   0.0001664   0.0001665  -0.0000879
+    2   0.0001283  -0.0001290  -0.0003189
+    3  -0.0000000  -0.0000000  -0.0000000
+ Max gradient component =       6.598E-04
+ RMS gradient           =       2.789E-04
+ Gradient time:  CPU 4.16 s  wall 4.15 s
+ Geometry Optimization Parameters
+   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
+        9      56       0       0       0       0       0       0
+
+ Cartesian Hessian Update
+ Hessian Updated using BFGS Update
+
+
+** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
+   Searching for a Minimum
+
+   Optimization Cycle:   3
+
+                       Coordinates (Angstroms)
+     ATOM              X           Y           Z
+      1  C        -0.019890   -1.242635    0.000000
+      2  C        -1.281719   -0.714419    0.000000
+      3  C        -1.281613    0.714621    0.000000
+      4  C        -0.019703    1.242651    0.000000
+      5  S         1.191136   -0.000086    0.000000
+      6  H         0.272114   -2.283682    0.000000
+      7  H        -2.181348   -1.319986    0.000000
+      8  H        -2.181153    1.320318    0.000000
+      9  H         0.272462    2.283655    0.000000
+   Point Group: cs    Number of degrees of freedom:    15
+
+
+   Energy is   -553.002594794
+
+ Hessian Updated using BFGS Update
+
+ 13 Hessian modes will be used to form the next step
+  Hessian Eigenvalues:
+     0.108154    0.160000    0.160409    0.220000    0.242123    0.304551
+     0.348107    0.349281    0.349902    0.372046    0.411527    0.479083
+     0.518814
+
+ Minimum Search - Taking Simple RFO Step
+ Searching for Lamda that Minimizes Along All modes
+ Value Taken    Lamda =  -0.00000470
+ Step Taken.  Stepsize is  0.004001
+
+                             Maximum     Tolerance    Cnvgd?
+         Gradient           0.000751      0.000300      NO
+         Displacement       0.002630      0.001200      NO
+         Energy change     -0.000081      0.000001      NO
+
+
+ New Cartesian Coordinates Obtained by Inverse Iteration
+
+ Displacement from previous Coordinates is:  0.005479
+ ----------------------------------------------------
+       Standard Nuclear Orientation (Angstroms)
+    I     Atom         X            Y            Z
+ ----------------------------------------------------
+    1      C      -0.020198    -1.243712     0.000000
+    2      C      -1.281263    -0.714736     0.000000
+    3      C      -1.281156     0.714939     0.000000
+    4      C      -0.020012     1.243726     0.000000
+    5      S       1.190385    -0.000084     0.000000
+    6      H       0.272239    -2.285157     0.000000
+    7      H      -2.181245    -1.320388     0.000000
+    8      H      -2.181048     1.320722     0.000000
+    9      H       0.272584     2.285127     0.000000
+ ----------------------------------------------------
+ Molecular Point Group                 Cs    NOp =  2
+ Largest Abelian Subgroup              Cs    NOp =  2
+ Nuclear Repulsion Energy =   201.7007539811 hartrees
+ There are       22 alpha and       22 beta electrons
+ Applying Cartesian multipole field
+    Component          Value
+    ---------          -----
+     (2,0,0)        1.00000E-11
+     (0,2,0)        2.00000E-11
+     (0,0,2)       -3.00000E-10
+ Nucleus-field energy     =     0.0000000046 hartrees
+ Requested basis set is 6-31G(d)
+ There are 29 shells and 87 basis functions
+ A cutoff of  1.0D-11 yielded    423 shell pairs
+ There are      3951 function pairs
+ Smallest overlap matrix eigenvalue = 1.72E-03
+ Guess MOs from SCF MO coefficient file
+Reading MOs from coefficient file
+Reading MOs from coefficient file
+ A restricted hybrid HF-DFT SCF calculation will be
+ performed using Pulay DIIS extrapolation
+ Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
+ Correlation:  0.8100 LYP + 0.1900 VWN1RPA
+ Using SG-1 standard quadrature grid
+ SCF converges when DIIS error is below 1.0E-08
+Geometry optimization detected.  Setting ReadMinima to 0
+Setting SaveMinima to 0
+ ---------------------------------------
+  Cycle       Energy         DIIS Error
+ ---------------------------------------
+    1    -553.0019412159      7.56E-05
+    2    -553.0025964732      1.73E-05
+    3    -553.0025963466      2.09E-05
+    4    -553.0025967934      2.14E-06
+    5    -553.0025967977      4.59E-07
+    6    -553.0025967984      9.87E-08
+    7    -553.0025967980      7.97E-08
+    8    -553.0025967979      1.28E-08
+    9    -553.0025967981      4.19E-09 Convergence criterion met
+ ---------------------------------------
+ SCF time:  CPU 11.15 s  wall 10.95 s
+ SCF   energy in the final basis set = -553.0025967981
+ Total energy in the final basis set = -553.0025967981
+ Analysis of SCF Wavefunction
+ 
+ --------------------------------------------------------------
+             Orbital Energies (a.u.) and Symmetries
+ --------------------------------------------------------------
+ 
+ Alpha MOs, Restricted
+ -- Occupied --                  
+-88.905 -10.212 -10.212 -10.191 -10.191  -7.967  -5.930  -5.927
+  1 A'    2 A'    3 A'    4 A'    5 A'    6 A'    7 A'    8 A'                 
+ -5.924  -0.873  -0.729  -0.720  -0.562  -0.550  -0.511  -0.412
+  1 A"    9 A'   10 A'   11 A'   12 A'   13 A'   14 A'   15 A'                 
+ -0.390  -0.384  -0.373  -0.341  -0.248  -0.233
+ 16 A'   17 A'    2 A"   18 A'    3 A"    4 A"                                 
+ -- Virtual --                   
+ -0.008   0.036   0.071   0.102   0.106   0.153   0.175   0.178
+  5 A"   19 A'    6 A"   20 A'   21 A'   22 A'   23 A'   24 A'                 
+  0.248   0.299   0.308   0.372   0.393   0.419   0.450   0.479
+ 25 A'   26 A'   27 A'    7 A"   28 A'   29 A'   30 A'   31 A'                 
+  0.534   0.550   0.577   0.593   0.617   0.646   0.653   0.792
+ 32 A'    8 A"    9 A"   33 A'   34 A'   10 A"   11 A"   12 A"                 
+  0.793   0.803   0.808   0.834   0.851   0.857   0.913   0.923
+ 35 A'   36 A'   13 A"   37 A'   38 A'   39 A'   40 A'   41 A'                 
+  0.988   1.010   1.055   1.086   1.117   1.162   1.320   1.364
+ 42 A'   43 A'   44 A'   45 A'   46 A'   47 A'   48 A'   14 A"                 
+  1.425   1.468   1.501   1.730   1.816   1.851   1.882   1.950
+ 15 A"   49 A'   16 A"   17 A"   50 A'   18 A"   51 A'   52 A'                 
+  2.015   2.180   2.221   2.249   2.255   2.263   2.461   2.474
+ 53 A'   54 A'   55 A'   56 A'   19 A"   20 A"   21 A"   57 A'                 
+  2.601   2.644   2.878   2.990   3.940   4.104   4.111   4.309
+ 58 A'   59 A'   60 A'   61 A'   62 A'   63 A'   64 A'   65 A'                 
+  4.436
+ 66 A'                                                                         
+ 
+ Beta MOs, Restricted
+ -- Occupied --                  
+-88.905 -10.212 -10.212 -10.191 -10.191  -7.967  -5.930  -5.927
+  1 A'    2 A'    3 A'    4 A'    5 A'    6 A'    7 A'    8 A'                 
+ -5.924  -0.873  -0.729  -0.720  -0.562  -0.550  -0.511  -0.412
+  1 A"    9 A'   10 A'   11 A'   12 A'   13 A'   14 A'   15 A'                 
+ -0.390  -0.384  -0.373  -0.341  -0.248  -0.233
+ 16 A'   17 A'    2 A"   18 A'    3 A"    4 A"                                 
+ -- Virtual --                   
+ -0.008   0.036   0.071   0.102   0.106   0.153   0.175   0.178
+  5 A"   19 A'    6 A"   20 A'   21 A'   22 A'   23 A'   24 A'                 
+  0.248   0.299   0.308   0.372   0.393   0.419   0.450   0.479
+ 25 A'   26 A'   27 A'    7 A"   28 A'   29 A'   30 A'   31 A'                 
+  0.534   0.550   0.577   0.593   0.617   0.646   0.653   0.792
+ 32 A'    8 A"    9 A"   33 A'   34 A'   10 A"   11 A"   12 A"                 
+  0.793   0.803   0.808   0.834   0.851   0.857   0.913   0.923
+ 35 A'   36 A'   13 A"   37 A'   38 A'   39 A'   40 A'   41 A'                 
+  0.988   1.010   1.055   1.086   1.117   1.162   1.320   1.364
+ 42 A'   43 A'   44 A'   45 A'   46 A'   47 A'   48 A'   14 A"                 
+  1.425   1.468   1.501   1.730   1.816   1.851   1.882   1.950
+ 15 A"   49 A'   16 A"   17 A"   50 A'   18 A"   51 A'   52 A'                 
+  2.015   2.180   2.221   2.249   2.255   2.263   2.461   2.474
+ 53 A'   54 A'   55 A'   56 A'   19 A"   20 A"   21 A"   57 A'                 
+  2.601   2.644   2.878   2.990   3.940   4.104   4.111   4.309
+ 58 A'   59 A'   60 A'   61 A'   62 A'   63 A'   64 A'   65 A'                 
+  4.436
+ 66 A'                                                                         
+ --------------------------------------------------------------
+ 
+          Ground-State Mulliken Net Atomic Charges
+
+     Atom                 Charge (a.u.)
+  ----------------------------------------
+      1 C                    -0.345921
+      2 C                    -0.095696
+      3 C                    -0.095695
+      4 C                    -0.345922
+      5 S                     0.254338
+      6 H                     0.173722
+      7 H                     0.140726
+      8 H                     0.140726
+      9 H                     0.173722
+  ----------------------------------------
+  Sum of atomic charges =     0.000000
+
+ -----------------------------------------------------------------
+                    Cartesian Multipole Moments
+ -----------------------------------------------------------------
+    Charge (ESU x 10^10)
+                 0.0000
+    Dipole Moment (Debye)
+         X      -0.6322      Y       0.0000      Z       0.0000
+       Tot       0.6322
+    Quadrupole Moments (Debye-Ang)
+        XX     -34.3652     XY       0.0003     YY     -30.9634
+        XZ       0.0000     YZ       0.0000     ZZ     -39.4592
+    Octapole Moments (Debye-Ang^2)
+       XXX      -4.8802    XXY       0.0005    XYY       2.2390
+       YYY      -0.0010    XXZ       0.0000    XYZ       0.0000
+       YYZ       0.0000    XZZ       1.8245    YZZ      -0.0003
+       ZZZ       0.0000
+    Hexadecapole Moments (Debye-Ang^3)
+      XXXX    -274.7844   XXXY       0.0034   XXYY     -76.5109
+      XYYY       0.0028   YYYY    -193.1159   XXXZ       0.0000
+      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
+      XXZZ     -59.7187   XYZZ       0.0008   YYZZ     -48.8788
+      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -44.8272
+ -----------------------------------------------------------------
+ Calculating analytic gradient of the SCF energy
+ Gradient of Coulomb and Exchange Energy
+            1           2           3           4           5           6
+    1  -2.1549978  11.7404745  11.7395908  -2.1568613 -23.8194998  -1.2212743
+    2  12.4803976   5.6659364  -5.6677047 -12.4800797   0.0017780   4.5258896
+    3  -0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000
+            7           8           9
+    1   3.5474429   3.5470948  -1.2219698
+    2   2.3907152  -2.3912278  -4.5257047
+    3  -0.0000000  -0.0000000  -0.0000000
+ Gradient of SCF Energy
+            1           2           3           4           5           6
+    1   0.0001267  -0.0000327  -0.0000325   0.0001266  -0.0002771   0.0000161
+    2  -0.0000821   0.0001607  -0.0001603   0.0000825  -0.0000001  -0.0000463
+    3  -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000   0.0000000
+            7           8           9
+    1   0.0000284   0.0000284   0.0000162
+    2  -0.0000574   0.0000570   0.0000462
+    3   0.0000000   0.0000000   0.0000000
+ Max gradient component =       2.771E-04
+ RMS gradient           =       8.367E-05